3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H29ClN4O — CID 111631550

IUPAC3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C22H29ClN4O/c1-22(2,18-10-5-6-11-19(18)23)15-27-21(25-4)26-13-12-16-8-7-9-17(14-16)20(28)24-3/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeySHHLUHJHTZHRCD-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.38
Rot. Bonds7

About 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631550) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631550
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1Cl
InChIInChI=1S/C22H29ClN4O/c1-22(2,18-10-5-6-11-19(18)23)15-27-21(25-4)26-13-12-16-8-7-9-17(14-16)20(28)24-3/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeySHHLUHJHTZHRCD-UHFFFAOYSA-N
XLogP3.38
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-[2-(4-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634238
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634425
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668122
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668121
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631550) is 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)c1ccccc1Cl.
What is the InChIKey of 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is SHHLUHJHTZHRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-22(2,18-10-5-6-11-19(18)23)15-27-21(25-4)26-13-12-16-8-7-9-17(14-16)20(28)24-3/h5-11,14H,12-13,15H2,1-4H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 400.95 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).